[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

C22H41N3O11P2S2-2 — CID 58275674

IUPAC[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN
InChIInChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/p-2/t17-,18-,19+,20+/m0/s1
InChIKeyYIAWYWVMURGDAR-VNTMZGSJSA-L
MW649.66 g/mol
LogP0.86
Rot. Bonds19

About [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 58275674) has the molecular formula C22H41N3O11P2S2-2 and a molecular weight of 649.66 g/mol. Its IUPAC name is [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

Compound Name[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
PubChem CID58275674
Molecular FormulaC22H41N3O11P2S2-2
Molecular Weight649.66 g/mol
Exact Mass649.17
IUPAC Name[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN
InChIInChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/p-2/t17-,18-,19+,20+/m0/s1
InChIKeyYIAWYWVMURGDAR-VNTMZGSJSA-L
XLogP0.86
TPSA204.05 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?
The IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (CID 58275674) is [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.
What is the SMILES notation for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?
The canonical SMILES for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN.
What is the InChIKey of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?
The InChIKey is YIAWYWVMURGDAR-VNTMZGSJSA-L. The full InChI is InChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/p-2/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?
[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 649.66 g/mol, XLogP of 0.86, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 58275674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).